(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C86H106ClN11O26S — CID 88985673

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 88985673) has the molecular formula C86H106ClN11O26S and a molecular weight of 1777.36 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 88985673
• Molecular Formula: C86H106ClN11O26S
• Molecular Weight: 1777.36 g/mol
• Exact Mass: 1775.67
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCCCCCc1ccc(S(=O)(=O)NCCCCNCc2c(O)cc3c(c2C)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(C)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@]5(C)NC(=O)O[C@@H]5[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1
• InChI: InChI=1S/C86H106ClN11O26S/c1-9-10-11-12-15-43-16-21-48(22-17-43)125(116,117)91-27-14-13-26-90-37-51-41(5)64-49-30-44(18-23-55(49)100)65-79(109)97-69(82(112)95-67(83(113)114)50(64)34-56(51)101)71(104)46-20-25-58(52(87)31-46)120-60-33-47-32-59(74(60)123-84-75(73(106)72(105)61(38-99)121-84)122-63-36-86(7)76(42(6)118-63)124-85(115)98-86)119-57-24-19-45(29-40(57)4)70(103)68(96-77(107)53(89-8)28-39(2)3)81(111)92-54(35-62(88)102)78(108)93-66(47)80(110)94-65/h16-25,29-34,39,42,53-54,61,63,65-73,75-76,84,89-91,99-101,103-106H,9-15,26-28,35-38H2,1-8H3,(H2,88,102)(H,92,111)(H,93,108)(H,94,110)(H,95,112)(H,96,107)(H,97,109)(H,98,115)(H,113,114)/t42-,53+,54-,61+,63-,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,86-/m0/s1
• InChIKey: MUYWVQKFYZRDNX-PYMDFZBASA-N
• XLogP: 4.12
• TPSA: 560.54 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.36
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 88985673) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCCc1ccc(S(=O)(=O)NCCCCNCc2c(O)cc3c(c2C)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(C)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@]5(C)NC(=O)O[C@@H]5[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is MUYWVQKFYZRDNX-PYMDFZBASA-N. The full InChI is InChI=1S/C86H106ClN11O26S/c1-9-10-11-12-15-43-16-21-48(22-17-43)125(116,117)91-27-14-13-26-90-37-51-41(5)64-49-30-44(18-23-55(49)100)65-79(109)97-69(82(112)95-67(83(113)114)50(64)34-56(51)101)71(104)46-20-25-58(52(87)31-46)120-60-33-47-32-59(74(60)123-84-75(73(106)72(105)61(38-99)121-84)122-63-36-86(7)76(42(6)118-63)124-85(115)98-86)119-57-24-19-45(29-40(57)4)70(103)68(96-77(107)53(89-8)28-39(2)3)81(111)92-54(35-62(88)102)78(108)93-66(47)80(110)94-65/h16-25,29-34,39,42,53-54,61,63,65-73,75-76,84,89-91,99-101,103-106H,9-15,26-28,35-38H2,1-8H3,(H2,88,102)(H,92,111)(H,93,108)(H,94,110)(H,95,112)(H,96,107)(H,97,109)(H,98,115)(H,113,114)/t42-,53+,54-,61+,63-,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,86-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1777.36 g/mol, XLogP of 4.12, 27 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 88985673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).